![C48H54N7O8P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O-methyl-, 3' – [2-cyanoethyl-N,N-bis(1-methylethyl)phosphoramidit] (ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C48H54N7O8P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O-methyl-, 3' – [2-cyanoethyl-N,N-bis(1-methylethyl)phosphoramidit] (ACI) Udvalgt billede](https://cdn.globalso.com/nvchem/C48H54N7O8P.png)
C48H54N7O8P Adenosin, N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' – O-methyl-, 3' – [2-cyanoethyl-N,N-bis(1-methylethyl)phosphoramidit] (ACI)
CAS registreringsnummer
110782-31-5
H335, H331, H319, H315, H311, H301+H311+H331, H301
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 887,96 | - |
| pKa (forudsagt) | 7,87±0,43 | Mest sure temperatur: 25 °C |
Kanoniske SMIL
N#CCCOP(OC1C(OC(N2C= NC=3C(= NC= NC32)NC(=O)C=4C=CC=CC4)C1OC)COC(C=5C=CC=CC5)(C6=CC=C (OC)C=C6)C7=CC=C(OC)C=C7)N(C(C)C)C(C)C
Isomere SMIL
C(OC[C@@H]1[C@@H](OP(N(C(C)C)C(C)C)OCCC#N)[C@@H](OC)[C@@ H](O1)N2C=3C(N=C2)=C(NC(=O)C4=CC=CC=C4)N=CN3)(C5=CC= C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
InChI
InChI= 1S/C48H54N7O8P/c1-32(2)55(33(3)4)64(61-28-14-27-49)63-42-40(62-47(43(42)59-7)54- 31-52-41-44(50-30-51-45(41)54)53-46(5 6)34-15-10-8-11-16-34)29-60-48(35-17-12-9-13-18-35,36-19-23-38 (57-5)24-20-36)37-21-25-39(58-6)26-22-37/h8-13,15-26,30-33,40,4 2-43,47H,14,28-29H2,1-7H3,(H,50,51,53,56)/t40-,42-,43-,47-,64a/m1/s1
InChI nøgle
AZCGOTUYEPXHMJ-PSVHYZMASA-N
2 Andre navne for dette stof
Adenosin,N-benzoyl-5'-O- [bis(4-methoxyphenyl)phenylmethyl]-2' -O-methyl-, 3'-[2-cyanoethyl-bis(1-methylethyl)phosphoramidit] (9Cl); 5′ -O-(4,4'-dimethoxytrityl)-N6-benzoyl-2'-O-methyladenosin 3'- (2-cyanoethylN,N-diisopropylphosphoramidit)
Spectra tilgængelige
13C NMR
Hetero NMR
Masse
Egenskaber til rådighed
Biologisk
Kemisk
Lipinski
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 4050 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,08 x 105 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2,10 x 105 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 60800 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 1830 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 48700 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 4,91 x 105 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 1,52 x 106 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 1,90 x 106 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 1,91 x 106 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 1,57 x 106 | pH 7; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 5,78 x 105 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 95.000 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 27500 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 6.01 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 7,43 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 8,44 | pH 3; Temperatur: 25 °C | (1) ACD |
| logD | 8,93 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 9.02 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 9.02 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 8,94 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 8,51 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 7,72 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 7.18 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 9,038±0,723 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 1,4 x 10-5 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 0,014 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,3 x 10-4 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,3 x 10-5 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-5 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-5 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,3 x 10-5 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-5 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 4,5 x 10-5 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,8 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,8 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,7 x 10-5 g/L | Upufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molær indre opløselighed | 1,6 x 10-8 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-5 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,0 x 10-7 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 6,0 x 10-8 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,9 x 10-8 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,5 x 10-8 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molær opløselighed | 1,5 x 10-8 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,9 x 10-8 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 5,1 x 10-8 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,1 x 10-7 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,1 x 10-6 mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,9 x 10-8 mol/L | Upufret vand pH 6,99; Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 887,96 | ||
| pKa | 7,87±0,43 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | 3,45±0,70 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 19 | (1) ACD | |
| H Acceptorer | 15 | (1) ACD | |
| H Donorer | 1 | (1) ACD | |
| H Donor/Acceptorsum | 16 | (1) ACD | |
| logP | 9,038±0,723 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 887,96 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
| Ejendom | Værdi | Tilstand Kilde |
| Polar overfladeareal | 178 A2 | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra tilgængelige
1H NMR
13C NMR
| Kode | Faresætning | Kilde |
| H335 | Kan forårsage irritation af luftvejene | Ekspert kurateret |
| Kode | Faresætning | Kilde |
| H331 | Giftig ved indånding | Ekspert kurateret |
| H319 | Forårsager alvorlig øjenirritation | Ekspert kurateret |
| H315 | Forårsager hudirritation | Ekspert kurateret |
| H311 | Giftig ved hudkontakt | Ekspert kurateret |
| H301+H311+H331 | Giftig ved indtagelse, ved hudkontakt eller ved indånding | Ekspert kurateret |
| H301 | Giftig ved indtagelse | Ekspert kurateret |
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